CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101992_p0 (2142)

Formula C₂₁H₂₅F₂NO

MW 345.43

InChIKey YFBPOSTXEPVHBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.6263

PSA 12.47

MR 100.49

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.88943

PM7_Total_Energy_ev -4329.27126

PM7_Electronic_Energy_ev -31364.61609

PM7_Dipole_Debye 4.4253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 433.69

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.320739833641405

OPENEYE_Name 1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine

SMILES c1cc(ccc1CC2CCN(CC2)CCCOc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)OCCCN1CCC(CC1)Cc1ccc(cc1)F

InChI 1/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2

InChI_3D 1S/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2

AuxInfo 1/0/N:19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,18,9,17,11,12,10,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s19;s19;s15s16s20;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL101992_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.sdf

Formula	C₂₁H₂₅F₂NO
MW	345.43
InChIKey	YFBPOSTXEPVHBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.6263
PSA	12.47
MR	100.49
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.88943
PM7_Total_Energy_ev	-4329.27126
PM7_Electronic_Energy_ev	-31364.61609
PM7_Dipole_Debye	4.4253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	433.69
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.320739833641405
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
SMILES	c1cc(ccc1CC2CCN(CC2)CCCOc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)OCCCN1CCC(CC1)Cc1ccc(cc1)F
InChI	1/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2
InChI_3D	1S/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2
AuxInfo	1/0/N:19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,18,9,17,11,12,10,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s19;s19;s15s16s20;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL101992_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p0.sdf